tert-butyl N-[[(3S)-1-[2-[(1S,4S,6R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetyl]pyrrolidin-3-yl]methyl]carbamate

C49H62N6O10S — CID 46242002

About tert-butyl N-[[(3S)-1-[2-[(1S,4S,6R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetyl]pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[(3S)-1-[2-[(1S,4S,6R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetyl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 46242002) has the molecular formula C49H62N6O10S and a molecular weight of 927.13 g/mol. Its IUPAC name is tert-butyl N-[[(3S)-1-[2-[(1S,4S,6R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetyl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(3S)-1-[2-[(1S,4S,6R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetyl]pyrrolidin-3-yl]methyl]carbamate
• PubChem CID: 46242002
• Molecular Formula: C49H62N6O10S
• Molecular Weight: 927.13 g/mol
• Exact Mass: 926.42
• IUPAC Name: tert-butyl N-[[(3S)-1-[2-[(1S,4S,6R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetyl]pyrrolidin-3-yl]methyl]carbamate
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@@]5(C(=O)NS(=O)(=O)C6CC6)C[C@@H]5/C=C\CCCCC[C@H](CC(=O)N5CC[C@@H](CNC(=O)OC(C)(C)C)C5)C(=O)N4C3)cc(-c3ccccc3)nc2c1
• InChI: InChI=1S/C49H62N6O10S/c1-48(2,3)65-47(60)50-28-31-21-22-54(29-31)43(56)23-33-15-9-6-5-7-12-16-34-27-49(34,46(59)53-66(61,62)37-18-19-37)52-44(57)41-25-36(30-55(41)45(33)58)64-42-26-39(32-13-10-8-11-14-32)51-40-24-35(63-4)17-20-38(40)42/h8,10-14,16-17,20,24,26,31,33-34,36-37,41H,5-7,9,15,18-19,21-23,25,27-30H2,1-4H3,(H,50,60)(H,52,57)(H,53,59)/b16-12-/t31-,33+,34-,36+,41-,49-/m0/s1
• InChIKey: KFIDWUAAEBSAAA-WYEYPJSWSA-N
• XLogP: 5.64
• TPSA: 202.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.13
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S)-1-[2-[(1S,4S,6R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetyl]pyrrolidin-3-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[(3S)-1-[2-[(1S,4S,6R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetyl]pyrrolidin-3-yl]methyl]carbamate (CID 46242002) is tert-butyl N-[[(3S)-1-[2-[(1S,4S,6R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetyl]pyrrolidin-3-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[(3S)-1-[2-[(1S,4S,6R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetyl]pyrrolidin-3-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[(3S)-1-[2-[(1S,4S,6R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetyl]pyrrolidin-3-yl]methyl]carbamate is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@@]5(C(=O)NS(=O)(=O)C6CC6)C[C@@H]5/C=C\CCCCC[C@H](CC(=O)N5CC[C@@H](CNC(=O)OC(C)(C)C)C5)C(=O)N4C3)cc(-c3ccccc3)nc2c1.

What is the InChIKey of tert-butyl N-[[(3S)-1-[2-[(1S,4S,6R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetyl]pyrrolidin-3-yl]methyl]carbamate?

The InChIKey is KFIDWUAAEBSAAA-WYEYPJSWSA-N. The full InChI is InChI=1S/C49H62N6O10S/c1-48(2,3)65-47(60)50-28-31-21-22-54(29-31)43(56)23-33-15-9-6-5-7-12-16-34-27-49(34,46(59)53-66(61,62)37-18-19-37)52-44(57)41-25-36(30-55(41)45(33)58)64-42-26-39(32-13-10-8-11-14-32)51-40-24-35(63-4)17-20-38(40)42/h8,10-14,16-17,20,24,26,31,33-34,36-37,41H,5-7,9,15,18-19,21-23,25,27-30H2,1-4H3,(H,50,60)(H,52,57)(H,53,59)/b16-12-/t31-,33+,34-,36+,41-,49-/m0/s1.

What are the key properties of tert-butyl N-[[(3S)-1-[2-[(1S,4S,6R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetyl]pyrrolidin-3-yl]methyl]carbamate?

tert-butyl N-[[(3S)-1-[2-[(1S,4S,6R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetyl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 927.13 g/mol, XLogP of 5.64, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(3S)-1-[2-[(1S,4S,6R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetyl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 46242002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).